Comparative Study of Vibrational Spectra of Two Bioactive Natural Products Lupeol and Lupenone Using MM/QM Method

Table 1

Calculated bond lengths (angstroms) and bond angle (degrees) for lupeol and lupenone, which were optimized at the Oniom (B3LYP/6-31G: PM3) methods.

Lupeol
Bond lengths	Oniom (B3LYP/6-31G: PM3)
(C–C)	1.487–1.577
(C=C)	1.333
(C–H)	1.085–1.133
(C–O)	1.415
(O–H)	0.952
Bond angles	Oniom (B3LYP/6-31G: PM3)
(C–C–C)	101.77–115.51
(C–C=C)	121.97–122.51
(C–C–H)	107.11–112.12
(C–O–H)	106.02
(C–C–O)	107.61–113.37
(C=C–H)	121.22–123.46
(H–C–H)	105.341–115.30
Lupenone
Bond lengths	Oniom (B3LYP/6-31G: PM3)
(C–C)	1.502–1.580
(C–H)	1.098–1.121
(C=O)	1.215
(C=C)	1.345
Bond angles	Oniom (B3LYP/6-31G: PM3)
(C–C–C)	101.46–125.97
(C–C–H)	104.15–112.67
(C–C=O)	120.92–122.47
(H–C–H)	104.52–107.26
(C=C–C)	120.48–130.21